5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C28H25F7O — CID 58555573

IUPAC5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)C1
InChIInChI=1S/C28H25F7O/c1-2-3-4-16-5-6-19(11-16)17-7-9-18(10-8-17)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h7-10,12-16,19H,2-6,11H2,1H3
InChIKeyQUTGQJIKUNWEQF-UHFFFAOYSA-N
MW510.49 g/mol
LogP9.25
Rot. Bonds8

About 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 58555573) has the molecular formula C28H25F7O and a molecular weight of 510.49 g/mol. Its IUPAC name is 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID58555573
Molecular FormulaC28H25F7O
Molecular Weight510.49 g/mol
Exact Mass510.18
IUPAC Name5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)C1
InChIInChI=1S/C28H25F7O/c1-2-3-4-16-5-6-19(11-16)17-7-9-18(10-8-17)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h7-10,12-16,19H,2-6,11H2,1H3
InChIKeyQUTGQJIKUNWEQF-UHFFFAOYSA-N
XLogP9.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 58555573) is 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is CCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)C1.
What is the InChIKey of 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is QUTGQJIKUNWEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O/c1-2-3-4-16-5-6-19(11-16)17-7-9-18(10-8-17)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h7-10,12-16,19H,2-6,11H2,1H3.
What are the key properties of 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 510.49 g/mol, XLogP of 9.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-butylcyclopentyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 58555573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).